Pharmaceutical impurity

Venadaparib Impurity 23

Venadaparib Impurity 23 is listed in the pharmaceutical impurity collection under CAS 51334-85-1. Its represented structure has formula C15H12N2O and a calculated molecular weight of 236.27 g/mol.

2D chemical structure

Chemical identity

Catalog name: Venadaparib Impurity 23
Common name: Venadaparib Impurity 23
Chemical name: 2-(4-methylphenyl)phthalazin-1-one
CAS: 51334-85-1
SMILES: Cc1ccc(-n2ncc3ccccc3c2=O)cc1
InChI: InChI=1S/C15H12N2O/c1-11-6-8-13(9-7-11)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10H,1H3
InChIKey: ZJWOALHADJZGJS-UHFFFAOYSA-N
Associated API: Venadaparib

Record ID: Ab0023cb3813c

Computed properties

C15H12N2O Molecular formula

236.274 g/molMolecular weight

236.095 DaMonoisotopic exact mass

34.89 Å²Topological polar surface area

2.6941 Calculated LogP (Wildman–Crippen)

72.077 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	236.274	26.64
Calculated LogP (Wildman–Crippen)	2.6941	55.91
Topological polar surface area	34.89	16.72
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C15H12N2O	dimensionless
Molecular weight	236.274	g/mol
Monoisotopic exact mass	236.095	Da
Topological polar surface area	34.89	Å²
Calculated LogP (Wildman–Crippen)	2.6941	dimensionless
Molar refractivity (Wildman–Crippen)	72.077	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	1	count
Heavy atoms	18	count
Heteroatoms	3	count
Rings	3	count
Aromatic rings	3	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.0667	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	104.3143	Å²
Valence electrons	88	count
Radical electrons	0	count
Bertz complexity	757.2957	index
Balaban J	2.2726	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Venadaparib Impurity 23

Qualification and safety assessment of Venadaparib Impurity 23

Explore toxicological qualification of Venadaparib Impurity 23 and ICH M7 mutagenic impurity assessment of Venadaparib Impurity 23 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Venadaparib Impurity 23 and acceptable intake and limit justification for Venadaparib Impurity 23. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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